G protein-coupled receptors: structure-and function-based drug discovery

D Yang, Q Zhou, V Labroska, S Qin… - Signal transduction and …, 2021 - nature.com
As one of the most successful therapeutic target families, G protein-coupled receptors
(GPCRs) have experienced a transformation from random ligand screening to knowledge …

The path to the G protein‐coupled receptor structural landscape: Major milestones and future directions

MM Kogut‐Günthel, Z Zara, A Nicoli… - British Journal of …, 2024 - Wiley Online Library
G protein‐coupled receptors (GPCRs) play a crucial role in cell function by transducing
signals from the extracellular environment to the inside of the cell. They mediate the effects …

GPCR Agonist-to-Antagonist Conversion: Enabling the Design of Nucleoside Functional Switches for the A2A Adenosine Receptor

A Shiriaeva, D Park, G Kim, Y Lee, X Hou… - Journal of medicinal …, 2022 - ACS Publications
Modulators of the G protein-coupled A2A adenosine receptor (A2AAR) have been
considered promising agents to treat Parkinson's disease, inflammation, cancer, and central …

Molecular dynamics analysis of a flexible loop at the binding interface of the SARS‐CoV‐2 spike protein receptor‐binding domain

JK Williams, B Wang, A Sam, CL Hoop… - Proteins: Structure …, 2022 - Wiley Online Library
Since the identification of the SARS‐CoV‐2 virus as the causative agent of the current
COVID‐19 pandemic, considerable effort has been spent characterizing the interaction …

Environmentally Ultrasensitive Fluorine Probe to Resolve Protein Conformational Ensembles by 19F NMR and Cryo-EM

Y Huang, KD Reddy, C Bracken, B Qiu… - Journal of the …, 2023 - ACS Publications
Limited chemical shift dispersion represents a significant barrier to studying multistate
equilibria of large membrane proteins by 19F NMR. We describe a novel monofluoroethyl …

An interpretable convolutional neural network framework for analyzing molecular dynamics trajectories: A case study on functional states for g-protein-coupled …

C Li, J Liu, J Chen, Y Yuan, J Yu, Q Gou… - Journal of Chemical …, 2022 - ACS Publications
Molecular dynamics (MD) simulations have made great contribution to revealing structural
and functional mechanisms for many biomolecular systems. However, how to identify …

Cell-free synthesis of human endothelin receptors and its application to ribosome display

H Nakai, K Isshiki, M Hattori, H Maehira… - Analytical …, 2022 - ACS Publications
Engineering G-protein-coupled receptors (GPCRs) for improved stability or altered function
is of great interest, as GPCRs consist of the largest protein family, are involved in many …

Recent insights from molecular dynamics simulations for g protein-coupled receptor drug discovery

Y Zou, J Ewalt, HL Ng - International Journal of Molecular Sciences, 2019 - mdpi.com
G protein-coupled receptors (GPCRs) are critical drug targets. GPCRs convey signals from
the extracellular to the intracellular environment through G proteins. Some ligands that bind …

Flexibility and mobility of SARS-CoV-2-related protein structures

RA Römer, NS Römer, AK Wallis - Scientific Reports, 2021 - nature.com
The worldwide CoVid-19 pandemic has led to an unprecedented push across the whole of
the scientific community to develop a potent antiviral drug and vaccine as soon as possible …

In silico drug design for purinergic GPCRs: overview on molecular dynamics applied to adenosine and P2Y receptors

V Salmaso, KA Jacobson - Biomolecules, 2020 - mdpi.com
Molecular modeling has contributed to drug discovery for purinergic GPCRs, including
adenosine receptors (ARs) and P2Y receptors (P2YRs). Experimental structures and …